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IBS-ZINC01747397

 MMsINC code: MMs01772408
Type: Neutral
Formula: C9H16N6O3
SMILES:   O=C1NC(=O)NN=C1NCCCCCC(=O)NN
InChI:   InChI=1/C9H16N6O3/c10-13-6(16)4-2-1-3-5-11-7-8(17)12-9(18)15-14-7/h1-5,10H2,(H,11,14)(H,13,16)(H2,12,15,17,18)

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Potential Energy
Epot(MMFF94)=48.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.266 g/mol  logS: -1.26546  SlogP: -1.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122111  Sterimol/B1: 2.40425  Sterimol/B2: 2.41583  Sterimol/B3: 3.40042
  Sterimol/B4: 4.49884  Sterimol/L: 18.6281 
 
 Surface and Volume Properties
  Accessible surface: 496.195  Positive charged surface: 346.402  Negative charged surface: 149.793  Volume: 226.25
  Hydrophobic surface: 153.333  Hydrophilic surface: 342.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.